(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C14H16N4O2 — CID 671410

IUPAC(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN([C@H](C#N)c2cccc([N+](=O)[O-])c2)C(C)(C)C1
InChIInChI=1S/C14H16N4O2/c1-10-8-14(2,3)17(16-10)13(9-15)11-5-4-6-12(7-11)18(19)20/h4-7,13H,8H2,1-3H3/t13-/m1/s1
InChIKeyFRVKOHQIMGMBGE-CYBMUJFWSA-N
MW272.31 g/mol
LogP3.02
Rot. Bonds3

About (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 671410) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID671410
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN([C@H](C#N)c2cccc([N+](=O)[O-])c2)C(C)(C)C1
InChIInChI=1S/C14H16N4O2/c1-10-8-14(2,3)17(16-10)13(9-15)11-5-4-6-12(7-11)18(19)20/h4-7,13H,8H2,1-3H3/t13-/m1/s1
InChIKeyFRVKOHQIMGMBGE-CYBMUJFWSA-N
XLogP3.02
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 84756724
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
CID 87787300
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 671410) is (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is CC1=NN([C@H](C#N)c2cccc([N+](=O)[O-])c2)C(C)(C)C1.
What is the InChIKey of (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is FRVKOHQIMGMBGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-8-14(2,3)17(16-10)13(9-15)11-5-4-6-12(7-11)18(19)20/h4-7,13H,8H2,1-3H3/t13-/m1/s1.
What are the key properties of (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 272.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 671410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).